CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100329_p0 (351)

Formula C₁₅H₂₂N₆O₅S₃

MW 462.56

InChIKey MLZAWUZXMPRAMY-GTQFVHQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.87

logP 3.3837

PSA 209.45

MR 107.944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.61494

PM7_Total_Energy_ev -5261.54702

PM7_Electronic_Energy_ev -44323.46584

PM7_Dipole_Debye 3.82383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -2.39

PM7_COSMO_Area_square_ang 403.2

PM7_COSMO_Volue_cubic_ang 518.71

PM7_Electron_Affinity_ev 2.39

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 6.576

PM7_Global_Hardness_ev 3.288

PM7_Global_Softness_ev 0.30413625304136255

PM7_Chemical_Potential_ev -5.678

PM7_Electronigativity_ev 5.678

PM7_Back_Donation_Energy_ev -0.822

PM7_Electrophilicity_ev 4.902628345498783

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzamide

SMILES c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCCN(CC)CC

Canonical_SMILES CCN(CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC

InChI 1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/f/h17,20H,16H2

InChI_3D 1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:51nCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;-.7072,-7.5303,0;2.6813,-8.2503,0;.2439,-7.2212,0;1.9381,-7.5812,0;1.6106,-4.9558,0;1.4028,-5.934,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;1.8185,-3.9776,0;1.1949,-6.9121,0;3.5127,-4.3377,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;-.8617,-7.0547,0;-.5526,-8.0058,0;-1.1827,-7.6848,0;2.3467,-8.6219,0;3.0158,-7.8787,0;3.0529,-8.5849,0;.3984,-7.6967,0;.0893,-6.7457,0;2.2726,-7.2096,0;1.6035,-7.9528,0;2.0997,-5.0597,0;1.1216,-4.8519,0;1.8919,-6.0379,0;.9137,-5.83,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;1.4469,-3.6431,0;

Duplicates CHEMBL100329_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.sdf

Formula	C₁₅H₂₂N₆O₅S₃
MW	462.56
InChIKey	MLZAWUZXMPRAMY-GTQFVHQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.87
logP	3.3837
PSA	209.45
MR	107.944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.61494
PM7_Total_Energy_ev	-5261.54702
PM7_Electronic_Energy_ev	-44323.46584
PM7_Dipole_Debye	3.82383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-2.39
PM7_COSMO_Area_square_ang	403.2
PM7_COSMO_Volue_cubic_ang	518.71
PM7_Electron_Affinity_ev	2.39
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	6.576
PM7_Global_Hardness_ev	3.288
PM7_Global_Softness_ev	0.30413625304136255
PM7_Chemical_Potential_ev	-5.678
PM7_Electronigativity_ev	5.678
PM7_Back_Donation_Energy_ev	-0.822
PM7_Electrophilicity_ev	4.902628345498783
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzamide
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCCN(CC)CC
Canonical_SMILES	CCN(CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC
InChI	1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/f/h17,20H,16H2
InChI_3D	1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:51nCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;-.7072,-7.5303,0;2.6813,-8.2503,0;.2439,-7.2212,0;1.9381,-7.5812,0;1.6106,-4.9558,0;1.4028,-5.934,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;1.8185,-3.9776,0;1.1949,-6.9121,0;3.5127,-4.3377,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;-.8617,-7.0547,0;-.5526,-8.0058,0;-1.1827,-7.6848,0;2.3467,-8.6219,0;3.0158,-7.8787,0;3.0529,-8.5849,0;.3984,-7.6967,0;.0893,-6.7457,0;2.2726,-7.2096,0;1.6035,-7.9528,0;2.0997,-5.0597,0;1.1216,-4.8519,0;1.8919,-6.0379,0;.9137,-5.83,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;1.4469,-3.6431,0;
Duplicates	CHEMBL100329_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.sdf